REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2b18_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALLQKTRII NSMLQAAAGK PVNFKEMAET LRDVIDSNIF VVSRRGKLLG DATA SEQUENCE YSINQQIEND RMKKMLEDRQ FPEEYTKNLF NVPETSSNLD INSEYTAFPV DATA SEQUENCE ENRDLFQAGL TTIVPIIGGG ERLGTLILSR LQDQFNDDDL ILAEYGATVV DATA SEQUENCE GMEIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 A N 1.116 123.929 122.820 -0.013 0.000 2.475 2 A HA 0.387 4.706 4.320 -0.003 0.000 0.239 2 A C 0.819 178.391 177.584 -0.020 0.000 1.087 2 A CA -0.082 51.948 52.037 -0.012 0.000 0.779 2 A CB 0.142 19.136 19.000 -0.010 0.000 1.036 2 A HN 1.014 nan 8.150 nan 0.000 0.506 3 L N 0.894 122.106 121.223 -0.019 0.000 2.083 3 L HA -0.128 4.211 4.340 -0.003 0.000 0.209 3 L C 2.024 178.868 176.870 -0.044 0.000 1.083 3 L CA 2.053 56.875 54.840 -0.031 0.000 0.752 3 L CB -0.792 41.256 42.059 -0.019 0.000 0.899 3 L HN 0.749 nan 8.230 nan 0.000 0.433 4 L N -0.526 120.681 121.223 -0.027 0.000 2.083 4 L HA -0.230 4.108 4.340 -0.003 0.000 0.209 4 L C 2.442 179.291 176.870 -0.034 0.000 1.083 4 L CA 1.754 56.579 54.840 -0.025 0.000 0.752 4 L CB -0.739 41.315 42.059 -0.009 0.000 0.899 4 L HN 0.458 nan 8.230 nan 0.000 0.433 5 Q N -0.598 119.184 119.800 -0.030 0.000 2.084 5 Q HA -0.238 4.100 4.340 -0.003 0.000 0.202 5 Q C 2.202 178.174 176.000 -0.047 0.000 0.978 5 Q CA 1.937 57.721 55.803 -0.031 0.000 0.844 5 Q CB -0.177 28.547 28.738 -0.023 0.000 0.898 5 Q HN 0.548 nan 8.270 nan 0.000 0.426 6 K N 0.095 120.459 120.400 -0.061 0.000 2.057 6 K HA -0.106 4.213 4.320 -0.003 0.000 0.206 6 K C 2.408 178.924 176.600 -0.139 0.000 1.050 6 K CA 1.724 57.961 56.287 -0.084 0.000 0.935 6 K CB -0.229 32.224 32.500 -0.079 0.000 0.715 6 K HN 0.341 nan 8.250 nan 0.000 0.439 7 T N -0.576 113.870 114.554 -0.179 0.000 2.788 7 T HA -0.132 4.216 4.350 -0.003 0.000 0.268 7 T C 1.946 176.558 174.700 -0.146 0.000 1.044 7 T CA 0.866 62.793 62.100 -0.288 0.000 1.139 7 T CB -0.186 68.513 68.868 -0.283 0.000 0.867 7 T HN 0.143 nan 8.240 nan 0.000 0.454 8 R N 0.485 120.941 120.500 -0.073 0.000 2.096 8 R HA 0.116 4.455 4.340 -0.003 0.000 0.235 8 R C 2.507 178.789 176.300 -0.030 0.000 1.127 8 R CA 1.515 57.597 56.100 -0.031 0.000 0.968 8 R CB -0.573 29.716 30.300 -0.019 0.000 0.861 8 R HN 0.463 nan 8.270 nan 0.000 0.440 9 I N 0.436 120.979 120.570 -0.046 0.000 2.226 9 I HA -0.292 3.876 4.170 -0.003 0.000 0.245 9 I C 2.177 178.276 176.117 -0.031 0.000 1.100 9 I CA 1.359 62.638 61.300 -0.036 0.000 1.374 9 I CB -0.218 37.758 38.000 -0.040 0.000 1.057 9 I HN 0.130 nan 8.210 nan 0.000 0.413 10 I N 0.771 121.308 120.570 -0.056 0.000 2.179 10 I HA -0.305 3.863 4.170 -0.003 0.000 0.242 10 I C 2.220 178.360 176.117 0.039 0.000 1.088 10 I CA 1.355 62.643 61.300 -0.021 0.000 1.357 10 I CB -0.571 37.378 38.000 -0.085 0.000 1.051 10 I HN 0.297 nan 8.210 nan 0.000 0.409 11 N N 0.588 119.315 118.700 0.045 0.000 2.120 11 N HA -0.147 4.591 4.740 -0.003 0.000 0.188 11 N C 2.031 177.567 175.510 0.043 0.000 1.024 11 N CA 1.448 54.546 53.050 0.079 0.000 0.852 11 N CB -0.448 38.088 38.487 0.081 0.000 1.003 11 N HN 0.175 nan 8.380 nan 0.000 0.424 12 S N 0.810 116.522 115.700 0.021 0.000 2.370 12 S HA -0.102 4.366 4.470 -0.003 0.000 0.226 12 S C 1.839 176.445 174.600 0.009 0.000 1.033 12 S CA 0.843 59.049 58.200 0.011 0.000 1.011 12 S CB -0.184 63.017 63.200 0.001 0.000 0.852 12 S HN 0.342 nan 8.310 nan 0.000 0.457 13 M N 1.196 120.802 119.600 0.010 0.000 2.086 13 M HA -0.066 4.413 4.480 -0.003 0.000 0.261 13 M C 1.857 178.164 176.300 0.011 0.000 1.067 13 M CA 1.659 56.963 55.300 0.007 0.000 1.116 13 M CB -0.796 31.808 32.600 0.007 0.000 1.348 13 M HN 0.307 nan 8.290 nan 0.000 0.407 14 L N -0.145 121.095 121.223 0.029 0.000 2.083 14 L HA -0.238 4.101 4.340 -0.003 0.000 0.209 14 L C 2.497 179.376 176.870 0.015 0.000 1.083 14 L CA 1.244 56.102 54.840 0.029 0.000 0.752 14 L CB -0.656 41.437 42.059 0.057 0.000 0.899 14 L HN 0.411 nan 8.230 nan 0.000 0.433 15 Q N -0.360 119.450 119.800 0.017 0.000 2.119 15 Q HA -0.149 4.189 4.340 -0.003 0.000 0.201 15 Q C 2.390 178.391 176.000 0.000 0.000 0.972 15 Q CA 1.574 57.383 55.803 0.010 0.000 0.847 15 Q CB -0.170 28.576 28.738 0.013 0.000 0.903 15 Q HN 0.560 nan 8.270 nan 0.000 0.433 16 A N 0.626 123.445 122.820 -0.002 0.000 1.935 16 A HA 0.104 4.422 4.320 -0.003 0.000 0.214 16 A C 2.208 179.782 177.584 -0.016 0.000 1.178 16 A CA 1.022 53.054 52.037 -0.009 0.000 0.640 16 A CB -0.473 18.521 19.000 -0.010 0.000 0.825 16 A HN 0.347 nan 8.150 nan 0.000 0.447 17 A N -0.223 122.586 122.820 -0.018 0.000 2.070 17 A HA 0.414 4.732 4.320 -0.003 0.000 0.220 17 A C 1.409 178.971 177.584 -0.037 0.000 1.159 17 A CA 1.103 53.121 52.037 -0.032 0.000 0.656 17 A CB -0.749 18.231 19.000 -0.034 0.000 0.800 17 A HN 0.952 nan 8.150 nan 0.000 0.453 18 A N -0.742 122.062 122.820 -0.026 0.000 2.304 18 A HA 0.538 4.857 4.320 -0.003 0.000 0.301 18 A C 0.854 178.424 177.584 -0.023 0.000 1.132 18 A CA 0.087 52.108 52.037 -0.027 0.000 0.819 18 A CB 0.508 19.497 19.000 -0.019 0.000 1.094 18 A HN 0.745 nan 8.150 nan 0.000 0.492 19 G N 1.547 110.333 108.800 -0.024 0.000 3.949 19 G HA2 0.383 4.341 3.960 -0.003 0.000 0.295 19 G HA3 0.383 4.341 3.960 -0.003 0.000 0.295 19 G C 0.167 175.046 174.900 -0.035 0.000 1.286 19 G CA -0.370 44.713 45.100 -0.029 0.000 1.171 19 G HN 0.646 nan 8.290 nan 0.000 0.586 20 K N 1.634 122.010 120.400 -0.040 0.000 2.258 20 K HA 0.300 4.618 4.320 -0.003 0.000 0.264 20 K C -1.877 174.684 176.600 -0.065 0.000 1.007 20 K CA -1.118 55.141 56.287 -0.047 0.000 0.941 20 K CB 0.542 33.014 32.500 -0.047 0.000 0.966 20 K HN 0.095 nan 8.250 nan 0.000 0.480 21 P HA -0.088 nan 4.420 nan 0.000 0.264 21 P C -0.495 176.723 177.300 -0.138 0.000 1.179 21 P CA -0.113 62.934 63.100 -0.089 0.000 0.763 21 P CB 0.290 31.946 31.700 -0.074 0.000 0.806 22 V N 3.603 123.399 119.914 -0.196 0.000 2.617 22 V HA -0.063 4.056 4.120 -0.003 0.000 0.304 22 V C 1.135 176.996 176.094 -0.389 0.000 1.040 22 V CA 0.679 62.774 62.300 -0.341 0.000 1.149 22 V CB -0.459 31.058 31.823 -0.511 0.000 0.914 22 V HN 0.636 nan 8.190 nan 0.000 0.487 23 N N 3.834 122.315 118.700 -0.365 0.000 2.682 23 N HA 0.314 5.053 4.740 -0.003 0.000 0.252 23 N C 0.132 175.528 175.510 -0.191 0.000 1.081 23 N CA -0.462 52.444 53.050 -0.240 0.000 0.844 23 N CB 0.794 39.205 38.487 -0.126 0.000 1.167 23 N HN 0.418 nan 8.380 nan 0.000 0.523 24 F N 1.717 121.647 119.950 -0.033 0.000 2.325 24 F HA 0.099 4.626 4.527 -0.002 0.000 0.299 24 F C 2.237 178.002 175.800 -0.059 0.000 1.090 24 F CA 0.620 58.599 58.000 -0.036 0.000 1.392 24 F CB 0.025 39.009 39.000 -0.027 0.000 1.053 24 F HN 0.430 nan 8.300 nan 0.000 0.521 25 K N 0.813 121.261 120.400 0.080 0.000 2.057 25 K HA -0.233 4.085 4.320 -0.003 0.000 0.207 25 K C 2.153 178.730 176.600 -0.038 0.000 1.049 25 K CA 1.738 58.004 56.287 -0.034 0.000 0.931 25 K CB -0.206 32.242 32.500 -0.087 0.000 0.714 25 K HN 0.305 nan 8.250 nan 0.000 0.440 26 E N 0.057 120.242 120.200 -0.025 0.000 2.106 26 E HA -0.243 4.106 4.350 -0.003 0.000 0.192 26 E C 1.996 178.594 176.600 -0.004 0.000 0.984 26 E CA 1.331 57.715 56.400 -0.027 0.000 0.806 26 E CB -0.102 29.577 29.700 -0.035 0.000 0.750 26 E HN 0.308 nan 8.360 nan 0.000 0.458 27 M N 1.015 120.635 119.600 0.033 0.000 2.117 27 M HA -0.051 4.427 4.480 -0.003 0.000 0.262 27 M C 2.058 178.380 176.300 0.036 0.000 1.065 27 M CA 2.083 57.419 55.300 0.061 0.000 1.114 27 M CB -0.445 32.240 32.600 0.142 0.000 1.361 27 M HN 0.140 nan 8.290 nan 0.000 0.408 28 A N -0.213 122.621 122.820 0.023 0.000 1.902 28 A HA -0.179 4.140 4.320 -0.003 0.000 0.217 28 A C 2.063 179.618 177.584 -0.048 0.000 1.181 28 A CA 2.001 54.024 52.037 -0.024 0.000 0.623 28 A CB -0.927 18.041 19.000 -0.053 0.000 0.818 28 A HN 0.703 nan 8.150 nan 0.000 0.443 29 E N -0.865 119.303 120.200 -0.053 0.000 2.077 29 E HA -0.125 4.223 4.350 -0.003 0.000 0.193 29 E C 2.098 178.678 176.600 -0.034 0.000 0.989 29 E CA 1.567 57.934 56.400 -0.054 0.000 0.800 29 E CB -0.321 29.344 29.700 -0.058 0.000 0.746 29 E HN 0.599 nan 8.360 nan 0.000 0.452 30 T N 1.732 116.273 114.554 -0.022 0.000 2.708 30 T HA -0.135 4.214 4.350 -0.003 0.000 0.266 30 T C 1.988 176.680 174.700 -0.014 0.000 1.037 30 T CA 0.898 62.989 62.100 -0.015 0.000 1.146 30 T CB -0.220 68.645 68.868 -0.005 0.000 0.865 30 T HN 0.081 nan 8.240 nan 0.000 0.435 31 L N 0.533 121.752 121.223 -0.007 0.000 2.083 31 L HA -0.064 4.275 4.340 -0.003 0.000 0.209 31 L C 2.885 179.753 176.870 -0.004 0.000 1.083 31 L CA 1.242 56.080 54.840 -0.003 0.000 0.752 31 L CB -0.538 41.525 42.059 0.007 0.000 0.899 31 L HN 0.177 nan 8.230 nan 0.000 0.433 32 R N 0.434 120.923 120.500 -0.019 0.000 2.083 32 R HA -0.205 4.133 4.340 -0.003 0.000 0.237 32 R C 1.805 178.099 176.300 -0.010 0.000 1.137 32 R CA 2.147 58.235 56.100 -0.019 0.000 0.951 32 R CB -0.219 30.056 30.300 -0.042 0.000 0.851 32 R HN 0.319 nan 8.270 nan 0.000 0.434 33 D N -0.051 120.340 120.400 -0.016 0.000 2.117 33 D HA -0.146 4.493 4.640 -0.003 0.000 0.197 33 D C 1.851 178.143 176.300 -0.013 0.000 0.987 33 D CA 1.774 55.765 54.000 -0.015 0.000 0.829 33 D CB -0.071 40.718 40.800 -0.018 0.000 0.961 33 D HN 0.354 nan 8.370 nan 0.000 0.460 34 V N -1.572 118.333 119.914 -0.014 0.000 2.992 34 V HA 0.118 4.236 4.120 -0.003 0.000 0.250 34 V C 1.970 178.063 176.094 -0.003 0.000 1.090 34 V CA 0.572 62.861 62.300 -0.019 0.000 1.101 34 V CB -0.369 31.430 31.823 -0.041 0.000 0.743 34 V HN 0.079 nan 8.190 nan 0.000 0.468 35 I N 0.256 120.837 120.570 0.019 0.000 3.783 35 I HA 0.223 4.391 4.170 -0.003 0.000 0.310 35 I C 0.827 176.973 176.117 0.049 0.000 1.274 35 I CA 0.576 61.912 61.300 0.060 0.000 1.294 35 I CB -0.105 37.966 38.000 0.119 0.000 1.051 35 I HN 0.299 nan 8.210 nan 0.000 0.435 36 D N 2.650 123.064 120.400 0.023 0.000 2.746 36 D HA -0.156 4.482 4.640 -0.003 0.000 0.241 36 D C -0.183 176.130 176.300 0.022 0.000 1.140 36 D CA 0.915 54.919 54.000 0.007 0.000 0.707 36 D CB -0.464 40.327 40.800 -0.016 0.000 1.034 36 D HN 0.541 nan 8.370 nan 0.000 0.423 37 S N -0.281 115.452 115.700 0.054 0.000 2.570 37 S HA 0.581 5.049 4.470 -0.003 0.000 0.270 37 S C -0.242 174.374 174.600 0.027 0.000 1.149 37 S CA -1.183 57.076 58.200 0.098 0.000 0.837 37 S CB 1.384 64.752 63.200 0.279 0.000 1.124 37 S HN 0.092 nan 8.310 nan 0.000 0.465 38 N N 1.151 119.851 118.700 -0.000 0.000 2.441 38 N HA 0.271 5.009 4.740 -0.003 0.000 0.251 38 N C -0.683 174.660 175.510 -0.279 0.000 1.242 38 N CA 0.244 53.184 53.050 -0.184 0.000 0.898 38 N CB 0.062 38.434 38.487 -0.192 0.000 1.100 38 N HN 0.595 nan 8.380 nan 0.000 0.443 39 I N 2.430 122.692 120.570 -0.515 0.000 2.499 39 I HA 0.374 4.542 4.170 -0.003 0.000 0.288 39 I C -0.899 174.853 176.117 -0.609 0.000 1.048 39 I CA -0.435 60.645 61.300 -0.367 0.000 1.062 39 I CB 0.808 38.711 38.000 -0.162 0.000 1.238 39 I HN 0.260 nan 8.210 nan 0.000 0.426 40 F N 5.037 125.010 119.950 0.038 0.000 2.518 40 F HA 0.513 5.039 4.527 -0.002 0.000 0.323 40 F C 0.123 175.873 175.800 -0.084 0.000 1.129 40 F CA -1.043 56.948 58.000 -0.015 0.000 0.920 40 F CB 1.965 40.941 39.000 -0.040 0.000 1.160 40 F HN -0.026 nan 8.300 nan 0.000 0.440 41 V N 4.514 124.441 119.914 0.022 0.000 2.311 41 V HA 0.461 4.579 4.120 -0.003 0.000 0.275 41 V C -0.450 175.542 176.094 -0.170 0.000 1.022 41 V CA -0.679 61.557 62.300 -0.106 0.000 0.830 41 V CB 1.181 32.883 31.823 -0.202 0.000 1.012 41 V HN 0.546 nan 8.190 nan 0.000 0.452 42 V N 4.510 124.323 119.914 -0.168 0.000 2.417 42 V HA 0.466 4.585 4.120 -0.003 0.000 0.291 42 V C 0.599 176.591 176.094 -0.170 0.000 1.024 42 V CA -0.468 61.714 62.300 -0.197 0.000 0.861 42 V CB 1.978 33.705 31.823 -0.160 0.000 0.985 42 V HN 0.956 nan 8.190 nan 0.000 0.436 43 S N 5.203 120.815 115.700 -0.147 0.000 2.606 43 S HA 0.232 4.701 4.470 -0.003 0.000 0.257 43 S C 1.190 175.741 174.600 -0.081 0.000 1.327 43 S CA -0.199 57.939 58.200 -0.102 0.000 0.984 43 S CB 0.569 63.733 63.200 -0.060 0.000 0.941 43 S HN 0.650 nan 8.310 nan 0.000 0.576 44 R N 0.502 120.990 120.500 -0.019 0.000 2.117 44 R HA -0.059 4.279 4.340 -0.003 0.000 0.243 44 R C 1.681 178.065 176.300 0.140 0.000 1.143 44 R CA 1.662 57.813 56.100 0.086 0.000 0.968 44 R CB -0.268 30.198 30.300 0.276 0.000 0.863 44 R HN 0.613 nan 8.270 nan 0.000 0.444 45 R N -0.721 119.836 120.500 0.095 0.000 2.552 45 R HA 0.153 4.492 4.340 -0.003 0.000 0.314 45 R C 0.521 176.858 176.300 0.062 0.000 1.041 45 R CA 0.525 56.684 56.100 0.098 0.000 1.076 45 R CB 1.322 31.673 30.300 0.084 0.000 1.290 45 R HN 0.433 nan 8.270 nan 0.000 0.563 46 G N 1.600 110.417 108.800 0.028 0.000 2.176 46 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.232 46 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.232 46 G C 0.128 175.005 174.900 -0.037 0.000 0.986 46 G CA -0.268 44.852 45.100 0.034 0.000 0.643 46 G HN 0.281 nan 8.290 nan 0.000 0.522 47 K N 0.858 121.231 120.400 -0.046 0.000 2.412 47 K HA 0.372 4.690 4.320 -0.003 0.000 0.281 47 K C 0.637 177.153 176.600 -0.140 0.000 1.027 47 K CA -0.424 55.824 56.287 -0.065 0.000 0.989 47 K CB 0.033 32.516 32.500 -0.028 0.000 0.935 47 K HN 0.239 nan 8.250 nan 0.000 0.475 48 L N 7.688 128.821 121.223 -0.151 0.000 2.385 48 L HA 0.058 4.396 4.340 -0.003 0.000 0.285 48 L C 1.346 178.196 176.870 -0.034 0.000 1.125 48 L CA -0.275 54.475 54.840 -0.150 0.000 0.890 48 L CB 0.215 42.200 42.059 -0.123 0.000 1.251 48 L HN 0.730 nan 8.230 nan 0.000 0.445 49 L N 2.764 123.931 121.223 -0.093 0.000 2.141 49 L HA 0.046 4.385 4.340 -0.003 0.000 0.209 49 L C 1.078 177.973 176.870 0.043 0.000 1.094 49 L CA 0.640 55.433 54.840 -0.078 0.000 0.763 49 L CB -0.412 41.418 42.059 -0.382 0.000 0.908 49 L HN 0.722 nan 8.230 nan 0.000 0.437 50 G N -1.481 107.335 108.800 0.026 0.000 2.632 50 G HA2 0.483 4.442 3.960 -0.003 0.000 0.292 50 G HA3 0.483 4.442 3.960 -0.003 0.000 0.292 50 G C -2.061 172.904 174.900 0.109 0.000 1.465 50 G CA -0.361 44.783 45.100 0.073 0.000 0.824 50 G HN 0.028 nan 8.290 nan 0.000 0.509 51 Y N -1.619 118.662 120.300 -0.033 0.000 2.656 51 Y HA 0.862 5.411 4.550 -0.001 0.000 0.334 51 Y C -0.806 175.017 175.900 -0.128 0.000 1.179 51 Y CA -1.334 56.700 58.100 -0.110 0.000 1.050 51 Y CB 1.715 40.161 38.460 -0.024 0.000 1.308 51 Y HN 0.974 nan 8.280 nan 0.000 0.456 52 S N 2.562 118.201 115.700 -0.102 0.000 2.649 52 S HA 0.658 5.126 4.470 -0.003 0.000 0.274 52 S C -1.870 172.678 174.600 -0.087 0.000 1.176 52 S CA -0.626 57.500 58.200 -0.123 0.000 0.988 52 S CB 0.502 63.623 63.200 -0.132 0.000 1.071 52 S HN 0.618 nan 8.310 nan 0.000 0.478 53 I N 4.729 125.315 120.570 0.027 0.000 2.353 53 I HA 0.361 4.529 4.170 -0.003 0.000 0.293 53 I C 1.099 177.220 176.117 0.007 0.000 0.992 53 I CA -0.348 60.964 61.300 0.021 0.000 1.268 53 I CB 1.346 39.420 38.000 0.124 0.000 1.387 53 I HN 0.758 nan 8.210 nan 0.000 0.478 54 N N 3.867 122.567 118.700 -0.000 0.000 2.415 54 N HA 0.003 4.742 4.740 -0.003 0.000 0.174 54 N C 0.064 175.600 175.510 0.042 0.000 1.048 54 N CA 0.456 53.516 53.050 0.016 0.000 0.895 54 N CB 0.614 39.109 38.487 0.014 0.000 1.036 54 N HN 0.710 nan 8.380 nan 0.000 0.449 55 Q N 0.358 120.194 119.800 0.061 0.000 2.321 55 Q HA 0.327 4.666 4.340 -0.003 0.000 0.270 55 Q C -1.088 174.969 176.000 0.095 0.000 1.032 55 Q CA -0.833 55.022 55.803 0.087 0.000 0.784 55 Q CB 1.426 30.238 28.738 0.122 0.000 1.264 55 Q HN 0.052 nan 8.270 nan 0.000 0.448 56 Q N 2.190 122.048 119.800 0.095 0.000 2.326 56 Q HA 0.031 4.369 4.340 -0.003 0.000 0.314 56 Q C -0.218 175.853 176.000 0.119 0.000 1.091 56 Q CA 0.324 56.185 55.803 0.097 0.000 0.974 56 Q CB 0.571 29.361 28.738 0.087 0.000 1.220 56 Q HN 0.543 nan 8.270 nan 0.000 0.398 57 I N 3.313 123.946 120.570 0.105 0.000 2.304 57 I HA 0.065 4.233 4.170 -0.003 0.000 0.291 57 I C 0.251 176.436 176.117 0.115 0.000 1.018 57 I CA -0.014 61.351 61.300 0.108 0.000 1.260 57 I CB 0.897 38.939 38.000 0.069 0.000 1.390 57 I HN 0.629 nan 8.210 nan 0.000 0.475 58 E N 5.810 126.106 120.200 0.160 0.000 3.012 58 E HA 0.208 4.556 4.350 -0.003 0.000 0.228 58 E C -0.348 176.330 176.600 0.130 0.000 1.184 58 E CA -0.202 56.273 56.400 0.125 0.000 1.407 58 E CB 0.758 30.526 29.700 0.113 0.000 1.438 58 E HN 0.480 nan 8.360 nan 0.000 0.435 59 N N 1.822 120.585 118.700 0.105 0.000 2.519 59 N HA 0.049 4.788 4.740 -0.003 0.000 0.291 59 N C -0.151 175.382 175.510 0.037 0.000 1.107 59 N CA -0.201 52.897 53.050 0.081 0.000 0.904 59 N CB 1.585 40.140 38.487 0.113 0.000 1.500 59 N HN -0.191 nan 8.380 nan 0.000 0.510 60 D N 2.174 122.589 120.400 0.025 0.000 2.117 60 D HA -0.138 4.500 4.640 -0.003 0.000 0.197 60 D C 1.621 177.919 176.300 -0.003 0.000 0.987 60 D CA 1.051 55.059 54.000 0.013 0.000 0.829 60 D CB 0.280 41.087 40.800 0.011 0.000 0.961 60 D HN 0.621 nan 8.370 nan 0.000 0.460 61 R N -0.042 120.450 120.500 -0.015 0.000 2.081 61 R HA -0.106 4.233 4.340 -0.003 0.000 0.235 61 R C 2.229 178.488 176.300 -0.068 0.000 1.131 61 R CA 1.118 57.195 56.100 -0.039 0.000 0.960 61 R CB -0.180 30.090 30.300 -0.049 0.000 0.856 61 R HN 0.086 nan 8.270 nan 0.000 0.436 62 M N 0.461 120.016 119.600 -0.075 0.000 2.132 62 M HA -0.100 4.378 4.480 -0.003 0.000 0.263 62 M C 1.922 178.183 176.300 -0.066 0.000 1.065 62 M CA 1.619 56.850 55.300 -0.115 0.000 1.122 62 M CB 0.037 32.565 32.600 -0.121 0.000 1.365 62 M HN -0.148 nan 8.290 nan 0.000 0.411 63 K N 0.568 120.953 120.400 -0.024 0.000 2.097 63 K HA -0.099 4.220 4.320 -0.003 0.000 0.206 63 K C 1.800 178.396 176.600 -0.006 0.000 1.049 63 K CA 1.350 57.635 56.287 -0.004 0.000 0.933 63 K CB -0.260 32.252 32.500 0.021 0.000 0.717 63 K HN 0.269 nan 8.250 nan 0.000 0.442 64 K N -0.067 120.326 120.400 -0.010 0.000 2.057 64 K HA -0.098 4.221 4.320 -0.003 0.000 0.207 64 K C 2.177 178.774 176.600 -0.005 0.000 1.049 64 K CA 1.640 57.924 56.287 -0.004 0.000 0.931 64 K CB -0.276 32.220 32.500 -0.008 0.000 0.714 64 K HN 0.272 nan 8.250 nan 0.000 0.440 65 M N 0.765 120.354 119.600 -0.020 0.000 2.108 65 M HA -0.171 4.307 4.480 -0.003 0.000 0.261 65 M C 2.265 178.565 176.300 0.000 0.000 1.066 65 M CA 1.499 56.808 55.300 0.014 0.000 1.107 65 M CB -0.457 32.159 32.600 0.027 0.000 1.356 65 M HN 0.056 nan 8.290 nan 0.000 0.406 66 L N -0.536 120.648 121.223 -0.064 0.000 1.994 66 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 66 L C 2.658 179.521 176.870 -0.013 0.000 1.071 66 L CA 1.065 55.795 54.840 -0.183 0.000 0.745 66 L CB -0.875 41.016 42.059 -0.279 0.000 0.892 66 L HN 0.263 nan 8.230 nan 0.000 0.431 67 E N 0.452 120.668 120.200 0.026 0.000 2.058 67 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 67 E C 1.779 178.412 176.600 0.054 0.000 0.997 67 E CA 1.432 57.868 56.400 0.059 0.000 0.801 67 E CB -0.340 29.387 29.700 0.045 0.000 0.746 67 E HN 0.433 nan 8.360 nan 0.000 0.450 68 D N 0.040 120.462 120.400 0.035 0.000 2.310 68 D HA -0.083 4.556 4.640 -0.003 0.000 0.212 68 D C 0.187 176.510 176.300 0.038 0.000 0.965 68 D CA 0.313 54.334 54.000 0.035 0.000 0.879 68 D CB 0.072 40.889 40.800 0.028 0.000 0.921 68 D HN 0.010 nan 8.370 nan 0.000 0.510 69 R N -0.180 120.342 120.500 0.037 0.000 3.422 69 R HA -0.215 4.123 4.340 -0.003 0.000 0.267 69 R C -0.302 175.990 176.300 -0.013 0.000 1.074 69 R CA 0.432 56.549 56.100 0.029 0.000 0.718 69 R CB -2.487 27.854 30.300 0.068 0.000 1.157 69 R HN 0.346 nan 8.270 nan 0.000 0.440 70 Q N -0.150 119.648 119.800 -0.002 0.000 2.313 70 Q HA 0.481 4.820 4.340 -0.003 0.000 0.260 70 Q C -1.407 174.692 176.000 0.165 0.000 0.972 70 Q CA -0.518 55.302 55.803 0.029 0.000 0.886 70 Q CB 1.019 29.782 28.738 0.041 0.000 1.373 70 Q HN 0.011 nan 8.270 nan 0.000 0.416 71 F N 3.252 123.163 119.950 -0.065 0.000 2.380 71 F HA 0.613 5.139 4.527 -0.002 0.000 0.321 71 F C -1.678 174.103 175.800 -0.030 0.000 1.103 71 F CA -2.276 55.670 58.000 -0.091 0.000 1.067 71 F CB 0.442 39.398 39.000 -0.074 0.000 1.265 71 F HN 0.465 nan 8.300 nan 0.000 0.517 72 P HA 0.095 nan 4.420 nan 0.000 0.269 72 P C 0.517 177.896 177.300 0.131 0.000 1.215 72 P CA 0.045 63.184 63.100 0.065 0.000 0.780 72 P CB 0.728 32.415 31.700 -0.021 0.000 0.898 73 E N 0.952 121.208 120.200 0.093 0.000 2.038 73 E HA -0.265 4.084 4.350 -0.003 0.000 0.195 73 E C 1.612 178.275 176.600 0.105 0.000 1.000 73 E CA 1.480 57.937 56.400 0.095 0.000 0.803 73 E CB -0.042 29.697 29.700 0.065 0.000 0.750 73 E HN 0.550 nan 8.360 nan 0.000 0.448 74 E N 0.075 120.329 120.200 0.090 0.000 2.047 74 E HA -0.208 4.140 4.350 -0.003 0.000 0.191 74 E C 1.855 178.514 176.600 0.098 0.000 0.987 74 E CA 1.017 57.464 56.400 0.079 0.000 0.799 74 E CB -0.315 29.417 29.700 0.053 0.000 0.752 74 E HN 0.284 nan 8.360 nan 0.000 0.449 75 Y N 0.780 121.077 120.300 -0.004 0.000 2.114 75 Y HA -0.282 4.266 4.550 -0.003 0.000 0.282 75 Y C 2.284 178.207 175.900 0.039 0.000 1.165 75 Y CA 2.416 60.509 58.100 -0.011 0.000 1.148 75 Y CB -0.660 37.754 38.460 -0.076 0.000 0.972 75 Y HN 0.059 nan 8.280 nan 0.000 0.504 76 T N 0.414 115.061 114.554 0.155 0.000 2.746 76 T HA -0.175 4.174 4.350 -0.003 0.000 0.267 76 T C 1.762 176.479 174.700 0.027 0.000 1.039 76 T CA 1.834 63.978 62.100 0.074 0.000 1.142 76 T CB -0.204 68.757 68.868 0.154 0.000 0.866 76 T HN 0.298 nan 8.240 nan 0.000 0.444 77 K N 1.079 121.552 120.400 0.123 0.000 2.097 77 K HA -0.076 4.243 4.320 -0.003 0.000 0.206 77 K C 2.250 178.989 176.600 0.231 0.000 1.049 77 K CA 1.182 57.615 56.287 0.243 0.000 0.933 77 K CB -0.156 32.440 32.500 0.161 0.000 0.717 77 K HN 0.116 nan 8.250 nan 0.000 0.442 78 N N 1.071 119.817 118.700 0.077 0.000 2.396 78 N HA -0.052 4.686 4.740 -0.003 0.000 0.180 78 N C 1.402 176.976 175.510 0.107 0.000 1.028 78 N CA 0.613 53.714 53.050 0.085 0.000 0.893 78 N CB -0.006 38.478 38.487 -0.006 0.000 0.967 78 N HN 0.100 nan 8.380 nan 0.000 0.440 79 L N -0.892 120.279 121.223 -0.086 0.000 2.131 79 L HA -0.133 4.206 4.340 -0.003 0.000 0.210 79 L C 1.460 178.204 176.870 -0.209 0.000 1.092 79 L CA 0.784 55.489 54.840 -0.225 0.000 0.759 79 L CB -0.503 41.334 42.059 -0.371 0.000 0.903 79 L HN 0.115 nan 8.230 nan 0.000 0.435 80 F N 0.345 120.265 119.950 -0.050 0.000 2.307 80 F HA -0.191 4.335 4.527 -0.002 0.000 0.301 80 F C 2.191 177.968 175.800 -0.038 0.000 1.076 80 F CA 0.960 58.934 58.000 -0.042 0.000 1.383 80 F CB -0.633 38.352 39.000 -0.024 0.000 1.055 80 F HN 0.197 nan 8.300 nan 0.000 0.526 81 N N 0.025 118.815 118.700 0.150 0.000 2.550 81 N HA -0.036 4.702 4.740 -0.003 0.000 0.186 81 N C -0.076 175.436 175.510 0.004 0.000 1.110 81 N CA 0.442 53.552 53.050 0.101 0.000 0.912 81 N CB 0.107 38.692 38.487 0.162 0.000 0.968 81 N HN 0.016 nan 8.380 nan 0.000 0.448 82 V N 3.275 123.124 119.914 -0.109 0.000 2.293 82 V HA 0.184 4.303 4.120 -0.003 0.000 0.275 82 V C -1.399 174.622 176.094 -0.123 0.000 1.021 82 V CA -1.053 61.124 62.300 -0.205 0.000 0.815 82 V CB 1.985 33.539 31.823 -0.447 0.000 1.025 82 V HN 0.008 nan 8.190 nan 0.000 0.448 83 P HA 0.142 nan 4.420 nan 0.000 0.230 83 P C 0.288 177.558 177.300 -0.050 0.000 1.168 83 P CA 0.550 63.627 63.100 -0.039 0.000 0.793 83 P CB 1.116 32.807 31.700 -0.016 0.000 0.851 84 E N -1.170 118.991 120.200 -0.066 0.000 2.410 84 E HA 0.333 4.682 4.350 -0.003 0.000 0.269 84 E C -0.530 176.019 176.600 -0.085 0.000 0.937 84 E CA -0.842 55.522 56.400 -0.061 0.000 0.793 84 E CB 1.032 30.707 29.700 -0.042 0.000 1.314 84 E HN -0.283 nan 8.360 nan 0.000 0.447 85 T N 1.185 115.695 114.554 -0.073 0.000 2.905 85 T HA 0.072 4.420 4.350 -0.003 0.000 0.299 85 T C -0.139 174.507 174.700 -0.089 0.000 1.024 85 T CA 0.560 62.608 62.100 -0.087 0.000 1.151 85 T CB 0.245 69.072 68.868 -0.067 0.000 0.987 85 T HN 0.215 nan 8.240 nan 0.000 0.535 86 S N 2.327 117.958 115.700 -0.115 0.000 2.756 86 S HA 0.548 5.016 4.470 -0.003 0.000 0.303 86 S C -0.166 174.380 174.600 -0.090 0.000 1.135 86 S CA -0.901 57.242 58.200 -0.095 0.000 1.066 86 S CB 0.528 63.650 63.200 -0.129 0.000 1.008 86 S HN 0.814 nan 8.310 nan 0.000 0.482 87 S N 3.702 119.369 115.700 -0.054 0.000 2.638 87 S HA 0.577 5.046 4.470 -0.003 0.000 0.298 87 S C 0.122 174.749 174.600 0.045 0.000 1.111 87 S CA -0.665 57.501 58.200 -0.057 0.000 1.027 87 S CB 0.520 63.694 63.200 -0.043 0.000 1.064 87 S HN 0.889 nan 8.310 nan 0.000 0.525 88 N N -0.401 118.374 118.700 0.124 0.000 2.754 88 N HA -0.126 4.612 4.740 -0.003 0.000 0.248 88 N C -1.008 174.598 175.510 0.159 0.000 1.093 88 N CA 0.383 53.565 53.050 0.220 0.000 0.699 88 N CB -1.502 37.101 38.487 0.194 0.000 1.016 88 N HN 0.600 nan 8.380 nan 0.000 0.552 89 L N 0.862 122.174 121.223 0.149 0.000 2.360 89 L HA 0.223 4.561 4.340 -0.003 0.000 0.276 89 L C 0.995 177.971 176.870 0.175 0.000 1.121 89 L CA -0.538 54.393 54.840 0.152 0.000 0.845 89 L CB 0.281 42.441 42.059 0.168 0.000 1.143 89 L HN 0.211 nan 8.230 nan 0.000 0.452 90 D N 2.381 122.865 120.400 0.139 0.000 2.478 90 D HA 0.025 4.664 4.640 -0.003 0.000 0.269 90 D C 0.931 177.301 176.300 0.117 0.000 1.232 90 D CA -0.576 53.492 54.000 0.114 0.000 1.059 90 D CB 0.884 41.729 40.800 0.075 0.000 1.104 90 D HN 0.337 nan 8.370 nan 0.000 0.566 91 I N -0.124 120.492 120.570 0.078 0.000 2.567 91 I HA -0.154 4.015 4.170 -0.003 0.000 0.257 91 I C 1.058 177.222 176.117 0.078 0.000 1.184 91 I CA 1.298 62.647 61.300 0.080 0.000 1.451 91 I CB -0.785 37.233 38.000 0.031 0.000 1.089 91 I HN 0.384 nan 8.210 nan 0.000 0.441 92 N N -0.931 117.805 118.700 0.060 0.000 2.412 92 N HA 0.009 4.747 4.740 -0.003 0.000 0.184 92 N C 0.606 176.138 175.510 0.037 0.000 1.101 92 N CA 0.083 53.158 53.050 0.041 0.000 0.881 92 N CB 0.042 38.547 38.487 0.029 0.000 0.969 92 N HN 0.184 nan 8.380 nan 0.000 0.459 93 S N 1.180 116.918 115.700 0.064 0.000 2.549 93 S HA -0.039 4.430 4.470 -0.003 0.000 0.283 93 S C 1.378 175.972 174.600 -0.009 0.000 1.320 93 S CA -0.542 57.691 58.200 0.054 0.000 1.058 93 S CB 0.662 63.951 63.200 0.149 0.000 0.882 93 S HN 0.373 nan 8.310 nan 0.000 0.498 94 E N 3.429 123.527 120.200 -0.170 0.000 2.267 94 E HA -0.219 4.130 4.350 -0.003 0.000 0.197 94 E C 0.349 176.795 176.600 -0.255 0.000 0.998 94 E CA 1.529 57.762 56.400 -0.278 0.000 0.830 94 E CB -0.424 28.992 29.700 -0.474 0.000 0.751 94 E HN 0.900 nan 8.360 nan 0.000 0.491 95 Y N 1.552 121.898 120.300 0.076 0.000 2.490 95 Y HA 0.140 4.688 4.550 -0.003 0.000 0.281 95 Y C 1.154 177.197 175.900 0.237 0.000 1.174 95 Y CA 0.164 58.312 58.100 0.080 0.000 1.295 95 Y CB -0.152 38.298 38.460 -0.017 0.000 1.062 95 Y HN -0.094 nan 8.280 nan 0.000 0.522 96 T N 0.451 115.183 114.554 0.296 0.000 2.946 96 T HA 0.205 4.554 4.350 -0.003 0.000 0.311 96 T C 1.276 176.049 174.700 0.122 0.000 1.063 96 T CA 0.385 62.632 62.100 0.245 0.000 1.139 96 T CB 0.753 69.755 68.868 0.224 0.000 0.994 96 T HN 0.416 nan 8.240 nan 0.000 0.547 97 A N 4.626 127.441 122.820 -0.008 0.000 2.275 97 A HA 0.359 4.677 4.320 -0.003 0.000 0.212 97 A C 0.222 177.429 177.584 -0.628 0.000 1.201 97 A CA -0.186 51.622 52.037 -0.382 0.000 0.843 97 A CB -0.191 18.613 19.000 -0.327 0.000 0.873 97 A HN 0.700 nan 8.150 nan 0.000 0.492 98 F N 0.545 120.369 119.950 -0.211 0.000 2.379 98 F HA 0.450 4.976 4.527 -0.002 0.000 0.332 98 F C -2.126 173.564 175.800 -0.184 0.000 1.096 98 F CA -2.714 55.131 58.000 -0.258 0.000 1.105 98 F CB 0.767 39.629 39.000 -0.230 0.000 1.189 98 F HN -0.066 nan 8.300 nan 0.000 0.515 99 P HA 0.045 nan 4.420 nan 0.000 0.276 99 P C 0.784 178.142 177.300 0.097 0.000 1.243 99 P CA -0.170 62.934 63.100 0.008 0.000 0.768 99 P CB 0.917 32.641 31.700 0.040 0.000 0.856 100 V N 1.922 121.852 119.914 0.026 0.000 2.594 100 V HA -0.221 3.898 4.120 -0.003 0.000 0.253 100 V C 1.752 177.873 176.094 0.044 0.000 1.069 100 V CA 1.818 64.143 62.300 0.041 0.000 1.082 100 V CB -1.303 30.522 31.823 0.004 0.000 0.680 100 V HN 0.550 nan 8.190 nan 0.000 0.469 101 E N 1.709 121.931 120.200 0.036 0.000 2.347 101 E HA -0.190 4.158 4.350 -0.003 0.000 0.196 101 E C 0.846 177.465 176.600 0.030 0.000 1.008 101 E CA 1.488 57.902 56.400 0.024 0.000 0.852 101 E CB -0.681 29.026 29.700 0.011 0.000 0.783 101 E HN 0.812 nan 8.360 nan 0.000 0.505 102 N N 0.485 119.234 118.700 0.082 0.000 2.389 102 N HA 0.185 4.924 4.740 -0.003 0.000 0.260 102 N C 0.931 176.474 175.510 0.055 0.000 1.191 102 N CA -0.334 52.739 53.050 0.039 0.000 0.885 102 N CB 0.498 39.032 38.487 0.078 0.000 1.162 102 N HN 0.025 nan 8.380 nan 0.000 0.512 103 R N 0.625 121.165 120.500 0.067 0.000 2.117 103 R HA -0.146 4.193 4.340 -0.003 0.000 0.243 103 R C 0.726 177.019 176.300 -0.012 0.000 1.143 103 R CA 1.350 57.485 56.100 0.058 0.000 0.968 103 R CB -0.082 30.239 30.300 0.035 0.000 0.863 103 R HN 0.421 nan 8.270 nan 0.000 0.444 104 D N 0.566 120.931 120.400 -0.058 0.000 2.097 104 D HA -0.151 4.488 4.640 -0.003 0.000 0.197 104 D C 1.908 178.120 176.300 -0.147 0.000 0.984 104 D CA 0.849 54.799 54.000 -0.083 0.000 0.826 104 D CB -0.142 40.611 40.800 -0.078 0.000 0.973 104 D HN 0.081 nan 8.370 nan 0.000 0.460 105 L N 0.068 121.132 121.223 -0.265 0.000 2.093 105 L HA -0.091 4.248 4.340 -0.003 0.000 0.208 105 L C 0.982 177.557 176.870 -0.491 0.000 1.085 105 L CA 1.433 56.004 54.840 -0.448 0.000 0.755 105 L CB -0.318 41.309 42.059 -0.720 0.000 0.904 105 L HN -0.141 nan 8.230 nan 0.000 0.435 106 F N 0.285 120.167 119.950 -0.113 0.000 2.916 106 F HA 0.190 4.715 4.527 -0.003 0.000 0.294 106 F C 1.855 177.495 175.800 -0.267 0.000 1.189 106 F CA -0.417 57.431 58.000 -0.253 0.000 1.369 106 F CB -0.937 37.858 39.000 -0.341 0.000 0.961 106 F HN 0.276 nan 8.300 nan 0.000 0.508 107 Q N 0.139 119.911 119.800 -0.047 0.000 2.181 107 Q HA -0.171 4.167 4.340 -0.003 0.000 0.205 107 Q C 1.710 177.675 176.000 -0.058 0.000 0.980 107 Q CA 1.748 57.524 55.803 -0.045 0.000 0.862 107 Q CB -0.420 28.292 28.738 -0.042 0.000 0.905 107 Q HN 0.383 nan 8.270 nan 0.000 0.429 108 A N 1.274 124.048 122.820 -0.077 0.000 2.308 108 A HA 0.343 4.662 4.320 -0.003 0.000 0.217 108 A C 1.047 178.552 177.584 -0.132 0.000 1.216 108 A CA 0.162 52.156 52.037 -0.073 0.000 0.864 108 A CB -0.144 18.828 19.000 -0.047 0.000 0.902 108 A HN 0.391 nan 8.150 nan 0.000 0.499 109 G N 0.137 108.747 108.800 -0.317 0.000 2.365 109 G HA2 0.461 4.419 3.960 -0.003 0.000 0.249 109 G HA3 0.461 4.419 3.960 -0.003 0.000 0.249 109 G C -0.454 174.395 174.900 -0.085 0.000 1.288 109 G CA 0.012 44.722 45.100 -0.650 0.000 0.887 109 G HN 0.308 nan 8.290 nan 0.000 0.524 110 L N 1.663 123.026 121.223 0.233 0.000 2.362 110 L HA 0.576 4.915 4.340 -0.003 0.000 0.271 110 L C -0.011 177.192 176.870 0.556 0.000 1.002 110 L CA -0.693 54.363 54.840 0.361 0.000 0.818 110 L CB 2.751 44.991 42.059 0.301 0.000 1.298 110 L HN 0.417 nan 8.230 nan 0.000 0.420 111 T N 0.335 115.130 114.554 0.401 0.000 2.886 111 T HA 0.500 4.849 4.350 -0.003 0.000 0.292 111 T C -0.581 174.157 174.700 0.064 0.000 1.012 111 T CA -0.495 61.764 62.100 0.265 0.000 0.982 111 T CB 1.942 70.954 68.868 0.241 0.000 1.018 111 T HN 0.447 nan 8.240 nan 0.000 0.451 112 T N 3.865 118.325 114.554 -0.156 0.000 2.812 112 T HA 0.542 4.890 4.350 -0.003 0.000 0.282 112 T C -0.469 174.126 174.700 -0.175 0.000 0.990 112 T CA -0.657 61.261 62.100 -0.302 0.000 0.960 112 T CB 0.613 69.028 68.868 -0.756 0.000 0.948 112 T HN 0.342 nan 8.240 nan 0.000 0.438 113 I N 3.888 124.369 120.570 -0.148 0.000 2.362 113 I HA 0.411 4.579 4.170 -0.003 0.000 0.289 113 I C -0.380 175.649 176.117 -0.147 0.000 0.994 113 I CA -0.876 60.341 61.300 -0.138 0.000 1.158 113 I CB 1.398 39.272 38.000 -0.209 0.000 1.315 113 I HN 0.330 nan 8.210 nan 0.000 0.451 114 V N 8.482 128.323 119.914 -0.121 0.000 2.325 114 V HA 0.291 4.409 4.120 -0.003 0.000 0.280 114 V C -2.306 173.728 176.094 -0.100 0.000 1.016 114 V CA -1.841 60.397 62.300 -0.103 0.000 0.818 114 V CB 1.604 33.378 31.823 -0.082 0.000 1.019 114 V HN 0.542 nan 8.190 nan 0.000 0.434 115 P HA 0.106 nan 4.420 nan 0.000 0.262 115 P C -0.309 176.945 177.300 -0.077 0.000 1.182 115 P CA 0.483 63.521 63.100 -0.103 0.000 0.761 115 P CB 0.440 32.090 31.700 -0.084 0.000 0.795 116 I N 4.956 125.477 120.570 -0.082 0.000 2.315 116 I HA 0.335 4.503 4.170 -0.003 0.000 0.291 116 I C 0.412 176.504 176.117 -0.041 0.000 1.006 116 I CA -0.155 61.108 61.300 -0.061 0.000 1.265 116 I CB 0.400 38.353 38.000 -0.078 0.000 1.387 116 I HN 0.164 nan 8.210 nan 0.000 0.475 117 I N 4.333 124.888 120.570 -0.026 0.000 2.647 117 I HA 0.496 4.665 4.170 -0.003 0.000 0.295 117 I C 0.696 176.809 176.117 -0.007 0.000 1.078 117 I CA -0.141 61.152 61.300 -0.011 0.000 1.048 117 I CB 2.247 40.240 38.000 -0.011 0.000 1.239 117 I HN 0.692 nan 8.210 nan 0.000 0.421 118 G N 2.361 111.162 108.800 0.001 0.000 3.430 118 G HA2 0.454 4.412 3.960 -0.003 0.000 0.222 118 G HA3 0.454 4.412 3.960 -0.003 0.000 0.222 118 G C 0.457 175.361 174.900 0.006 0.000 1.102 118 G CA 0.327 45.431 45.100 0.005 0.000 0.927 118 G HN 0.977 nan 8.290 nan 0.000 0.597 119 G N -0.696 108.107 108.800 0.005 0.000 3.669 119 G HA2 0.476 4.435 3.960 -0.003 0.000 0.230 119 G HA3 0.476 4.435 3.960 -0.003 0.000 0.230 119 G C 0.881 175.784 174.900 0.005 0.000 2.671 119 G CA 0.965 46.068 45.100 0.004 0.000 0.975 119 G HN 1.568 nan 8.290 nan 0.000 0.448 120 G N -0.502 108.300 108.800 0.004 0.000 2.189 120 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.267 120 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.267 120 G C 0.092 174.999 174.900 0.013 0.000 0.975 120 G CA 1.004 46.107 45.100 0.006 0.000 0.644 120 G HN 0.812 nan 8.290 nan 0.000 0.537 121 E N -0.390 119.821 120.200 0.017 0.000 2.199 121 E HA 0.521 4.869 4.350 -0.003 0.000 0.269 121 E C 0.019 176.644 176.600 0.041 0.000 0.899 121 E CA -1.176 55.242 56.400 0.030 0.000 0.772 121 E CB 1.360 31.077 29.700 0.028 0.000 1.155 121 E HN 0.153 nan 8.360 nan 0.000 0.408 122 R N 3.099 123.643 120.500 0.074 0.000 2.343 122 R HA 0.072 4.410 4.340 -0.003 0.000 0.326 122 R C 0.094 176.448 176.300 0.090 0.000 1.055 122 R CA 0.341 56.494 56.100 0.089 0.000 0.961 122 R CB -0.128 30.285 30.300 0.189 0.000 0.978 122 R HN 0.645 nan 8.270 nan 0.000 0.443 123 L N 2.900 124.138 121.223 0.025 0.000 2.554 123 L HA 0.406 4.744 4.340 -0.003 0.000 0.225 123 L C 1.092 177.939 176.870 -0.038 0.000 1.104 123 L CA 0.433 55.278 54.840 0.009 0.000 0.866 123 L CB 0.172 42.227 42.059 -0.008 0.000 1.047 123 L HN 0.922 nan 8.230 nan 0.000 0.468 124 G N -0.890 107.856 108.800 -0.090 0.000 2.344 124 G HA2 0.247 4.205 3.960 -0.003 0.000 0.282 124 G HA3 0.247 4.205 3.960 -0.003 0.000 0.282 124 G C -1.332 173.458 174.900 -0.184 0.000 1.281 124 G CA -0.492 44.513 45.100 -0.158 0.000 0.877 124 G HN -0.215 nan 8.290 nan 0.000 0.494 125 T N 0.138 114.587 114.554 -0.174 0.000 2.952 125 T HA 0.547 4.896 4.350 -0.003 0.000 0.305 125 T C -1.252 173.392 174.700 -0.092 0.000 1.064 125 T CA -0.379 61.634 62.100 -0.145 0.000 1.008 125 T CB 1.954 70.721 68.868 -0.169 0.000 1.078 125 T HN 0.869 nan 8.240 nan 0.000 0.459 126 L N 4.164 125.345 121.223 -0.070 0.000 2.257 126 L HA 0.647 4.986 4.340 -0.003 0.000 0.290 126 L C -1.108 175.763 176.870 0.003 0.000 1.044 126 L CA -0.323 54.498 54.840 -0.031 0.000 0.810 126 L CB 0.106 42.142 42.059 -0.039 0.000 1.193 126 L HN 0.610 nan 8.230 nan 0.000 0.425 127 I N 6.026 126.653 120.570 0.096 0.000 2.404 127 I HA 0.372 4.540 4.170 -0.003 0.000 0.293 127 I C -0.970 175.253 176.117 0.177 0.000 0.992 127 I CA -0.707 60.690 61.300 0.161 0.000 1.149 127 I CB 1.614 39.798 38.000 0.306 0.000 1.315 127 I HN 0.438 nan 8.210 nan 0.000 0.446 128 L N 5.867 127.128 121.223 0.063 0.000 2.346 128 L HA 0.644 4.982 4.340 -0.003 0.000 0.276 128 L C -0.123 176.852 176.870 0.175 0.000 1.006 128 L CA -0.153 54.727 54.840 0.065 0.000 0.817 128 L CB 1.991 43.993 42.059 -0.094 0.000 1.272 128 L HN 0.682 nan 8.230 nan 0.000 0.421 129 S N 2.321 118.189 115.700 0.282 0.000 2.541 129 S HA 0.991 5.460 4.470 -0.003 0.000 0.271 129 S C -0.888 173.928 174.600 0.360 0.000 1.133 129 S CA -0.944 57.452 58.200 0.327 0.000 0.876 129 S CB 2.550 65.724 63.200 -0.043 0.000 1.105 129 S HN 0.833 nan 8.310 nan 0.000 0.470 130 R N 1.050 121.832 120.500 0.470 0.000 2.741 130 R HA 0.563 4.902 4.340 -0.003 0.000 0.274 130 R C -1.881 174.575 176.300 0.260 0.000 1.029 130 R CA -1.236 55.051 56.100 0.311 0.000 0.880 130 R CB 0.424 30.766 30.300 0.070 0.000 1.264 130 R HN 0.574 nan 8.270 nan 0.000 0.465 131 L N 1.878 123.174 121.223 0.121 0.000 2.312 131 L HA 0.270 4.609 4.340 -0.003 0.000 0.281 131 L C 0.750 177.609 176.870 -0.019 0.000 1.070 131 L CA -0.164 54.690 54.840 0.023 0.000 0.805 131 L CB 1.307 43.389 42.059 0.039 0.000 1.174 131 L HN 1.075 nan 8.230 nan 0.000 0.434 132 Q N 0.812 120.593 119.800 -0.032 0.000 2.858 132 Q HA -0.237 4.102 4.340 -0.003 0.000 0.191 132 Q C -0.280 175.689 176.000 -0.052 0.000 2.796 132 Q CA 2.117 57.900 55.803 -0.034 0.000 0.359 132 Q CB -0.968 27.754 28.738 -0.027 0.000 0.330 132 Q HN 0.743 nan 8.270 nan 0.000 0.511 133 D N 2.481 122.824 120.400 -0.094 0.000 2.339 133 D HA 0.148 4.786 4.640 -0.003 0.000 0.241 133 D C -0.164 176.012 176.300 -0.205 0.000 1.183 133 D CA -0.067 53.855 54.000 -0.131 0.000 0.859 133 D CB 0.644 41.353 40.800 -0.153 0.000 1.067 133 D HN 0.261 nan 8.370 nan 0.000 0.484 134 Q N 1.560 121.297 119.800 -0.106 0.000 2.315 134 Q HA 0.025 4.364 4.340 -0.003 0.000 0.289 134 Q C 0.077 176.015 176.000 -0.103 0.000 1.044 134 Q CA 0.356 56.130 55.803 -0.048 0.000 0.920 134 Q CB 0.404 29.156 28.738 0.024 0.000 1.214 134 Q HN 0.337 nan 8.270 nan 0.000 0.392 135 F N 2.952 122.925 119.950 0.038 0.000 2.529 135 F HA -0.018 4.507 4.527 -0.003 0.000 0.365 135 F C 1.135 176.950 175.800 0.025 0.000 1.102 135 F CA 0.017 58.036 58.000 0.033 0.000 1.271 135 F CB 0.309 39.331 39.000 0.038 0.000 1.120 135 F HN 0.559 nan 8.300 nan 0.000 0.579 136 N N 0.201 119.013 118.700 0.187 0.000 2.815 136 N HA 0.242 4.980 4.740 -0.003 0.000 0.315 136 N C 0.103 175.675 175.510 0.103 0.000 1.320 136 N CA -0.730 52.387 53.050 0.111 0.000 0.846 136 N CB 0.158 38.681 38.487 0.061 0.000 1.344 136 N HN 0.363 nan 8.380 nan 0.000 0.593 137 D N -0.669 119.772 120.400 0.068 0.000 2.123 137 D HA -0.118 4.521 4.640 -0.003 0.000 0.196 137 D C 0.632 176.966 176.300 0.055 0.000 0.992 137 D CA 1.379 55.412 54.000 0.056 0.000 0.833 137 D CB -0.143 40.681 40.800 0.041 0.000 0.954 137 D HN 0.518 nan 8.370 nan 0.000 0.455 138 D N 0.247 120.677 120.400 0.050 0.000 2.117 138 D HA -0.118 4.521 4.640 -0.003 0.000 0.197 138 D C 1.532 177.864 176.300 0.053 0.000 0.987 138 D CA 0.827 54.850 54.000 0.039 0.000 0.829 138 D CB -0.276 40.539 40.800 0.025 0.000 0.961 138 D HN 0.229 nan 8.370 nan 0.000 0.460 139 D N -0.011 120.444 120.400 0.092 0.000 2.117 139 D HA -0.117 4.521 4.640 -0.003 0.000 0.197 139 D C 2.120 178.483 176.300 0.105 0.000 0.987 139 D CA 0.411 54.497 54.000 0.144 0.000 0.829 139 D CB -0.143 40.842 40.800 0.309 0.000 0.961 139 D HN 0.122 nan 8.370 nan 0.000 0.460 140 L N 0.828 122.102 121.223 0.084 0.000 2.056 140 L HA -0.064 4.274 4.340 -0.003 0.000 0.207 140 L C 2.430 179.330 176.870 0.049 0.000 1.078 140 L CA 0.896 55.760 54.840 0.041 0.000 0.749 140 L CB -0.767 41.312 42.059 0.032 0.000 0.901 140 L HN 0.047 nan 8.230 nan 0.000 0.433 141 I N -1.062 119.544 120.570 0.059 0.000 2.118 141 I HA -0.373 3.796 4.170 -0.003 0.000 0.241 141 I C 2.349 178.528 176.117 0.104 0.000 1.070 141 I CA 1.435 62.785 61.300 0.084 0.000 1.327 141 I CB -0.329 37.713 38.000 0.070 0.000 1.034 141 I HN 0.198 nan 8.210 nan 0.000 0.405 142 L N 0.241 121.487 121.223 0.039 0.000 2.046 142 L HA -0.186 4.153 4.340 -0.003 0.000 0.208 142 L C 2.827 179.735 176.870 0.064 0.000 1.077 142 L CA 1.297 56.135 54.840 -0.004 0.000 0.747 142 L CB -0.774 41.260 42.059 -0.041 0.000 0.896 142 L HN 0.245 nan 8.230 nan 0.000 0.432 143 A N -0.061 122.791 122.820 0.053 0.000 1.877 143 A HA -0.215 4.104 4.320 -0.003 0.000 0.216 143 A C 2.201 179.815 177.584 0.049 0.000 1.186 143 A CA 1.685 53.741 52.037 0.032 0.000 0.620 143 A CB -0.424 18.562 19.000 -0.022 0.000 0.822 143 A HN 0.449 nan 8.150 nan 0.000 0.443 144 E N -1.873 118.363 120.200 0.061 0.000 2.152 144 E HA -0.164 4.184 4.350 -0.003 0.000 0.192 144 E C 1.804 178.459 176.600 0.092 0.000 0.983 144 E CA 1.043 57.475 56.400 0.053 0.000 0.818 144 E CB -0.268 29.455 29.700 0.038 0.000 0.758 144 E HN 0.783 nan 8.360 nan 0.000 0.467 145 Y N 1.163 121.461 120.300 -0.003 0.000 2.097 145 Y HA -0.253 4.295 4.550 -0.003 0.000 0.282 145 Y C 2.471 178.374 175.900 0.004 0.000 1.152 145 Y CA 1.864 59.965 58.100 0.002 0.000 1.136 145 Y CB -0.504 37.960 38.460 0.006 0.000 0.975 145 Y HN 0.035 nan 8.280 nan 0.000 0.498 146 G N -0.643 108.303 108.800 0.243 0.000 2.446 146 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.217 146 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.217 146 G C 1.780 176.726 174.900 0.077 0.000 1.168 146 G CA 1.024 46.210 45.100 0.144 0.000 0.771 146 G HN 0.586 nan 8.290 nan 0.000 0.551 147 A N 0.133 122.979 122.820 0.044 0.000 1.902 147 A HA -0.023 4.295 4.320 -0.003 0.000 0.217 147 A C 2.537 180.122 177.584 0.002 0.000 1.181 147 A CA 2.503 54.544 52.037 0.006 0.000 0.623 147 A CB -0.936 18.055 19.000 -0.014 0.000 0.818 147 A HN 0.315 nan 8.150 nan 0.000 0.443 148 T N -0.038 114.516 114.554 0.000 0.000 2.674 148 T HA -0.133 4.216 4.350 -0.003 0.000 0.265 148 T C 2.041 176.734 174.700 -0.012 0.000 1.039 148 T CA 2.180 64.266 62.100 -0.023 0.000 1.150 148 T CB -0.784 68.048 68.868 -0.060 0.000 0.864 148 T HN 0.611 nan 8.240 nan 0.000 0.427 149 V N 0.261 120.175 119.914 -0.001 0.000 2.358 149 V HA -0.078 4.041 4.120 -0.003 0.000 0.246 149 V C 2.460 178.598 176.094 0.074 0.000 1.047 149 V CA 1.128 63.442 62.300 0.023 0.000 1.035 149 V CB -1.405 30.440 31.823 0.037 0.000 0.658 149 V HN 0.292 nan 8.190 nan 0.000 0.452 150 V N 2.112 122.081 119.914 0.092 0.000 2.282 150 V HA -0.194 3.925 4.120 -0.003 0.000 0.249 150 V C 2.974 179.132 176.094 0.107 0.000 1.057 150 V CA 2.554 64.937 62.300 0.139 0.000 1.032 150 V CB -1.702 30.150 31.823 0.048 0.000 0.645 150 V HN 0.666 nan 8.190 nan 0.000 0.447 151 G N -0.861 107.962 108.800 0.039 0.000 2.440 151 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.218 151 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.218 151 G C 1.595 176.523 174.900 0.048 0.000 1.154 151 G CA 1.342 46.457 45.100 0.025 0.000 0.767 151 G HN 0.463 nan 8.290 nan 0.000 0.552 152 M N 0.137 119.764 119.600 0.044 0.000 2.077 152 M HA 0.004 4.482 4.480 -0.003 0.000 0.261 152 M C 2.460 178.802 176.300 0.070 0.000 1.070 152 M CA 1.206 56.529 55.300 0.040 0.000 1.125 152 M CB -0.246 32.364 32.600 0.016 0.000 1.339 152 M HN 0.062 nan 8.290 nan 0.000 0.409 153 E N 0.467 120.734 120.200 0.110 0.000 2.268 153 E HA -0.086 4.262 4.350 -0.003 0.000 0.195 153 E C 1.968 178.709 176.600 0.236 0.000 0.995 153 E CA 0.982 57.451 56.400 0.116 0.000 0.836 153 E CB -0.260 29.497 29.700 0.095 0.000 0.763 153 E HN 0.591 nan 8.360 nan 0.000 0.491 154 I N 0.655 121.431 120.570 0.344 0.000 2.179 154 I HA -0.229 3.940 4.170 -0.003 0.000 0.242 154 I C 1.167 177.385 176.117 0.169 0.000 1.088 154 I CA 0.500 62.001 61.300 0.335 0.000 1.357 154 I CB -0.108 37.965 38.000 0.123 0.000 1.051 154 I HN 0.018 nan 8.210 nan 0.000 0.409 155 L N 0.000 121.284 121.223 0.101 0.000 2.949 155 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 155 L CA 0.000 54.876 54.840 0.060 0.000 0.813 155 L CB 0.000 42.082 42.059 0.039 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502